N-[(2S)-1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide

C30H33F3N6O4S — CID 89148592

IUPACN-[(2S)-1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)C(=O)NCCNS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C30H33F3N6O4S/c1-29(2,3)26(28(41)35-16-17-36-44(42,43)22-14-12-21(34)13-15-22)37-27(40)25-23-6-4-5-7-24(23)39(38-25)18-19-8-10-20(11-9-19)30(31,32)33/h4-15,26,36H,16-18,34H2,1-3H3,(H,35,41)(H,37,40)/t26-/m1/s1
InChIKeyGBZHPLIIJYAEDD-AREMUKBSSA-N
MW630.69 g/mol
LogP3.92
Rot. Bonds10

About N-[(2S)-1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide

N-[(2S)-1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide (PubChem CID 89148592) has the molecular formula C30H33F3N6O4S and a molecular weight of 630.69 g/mol. Its IUPAC name is N-[(2S)-1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
PubChem CID89148592
Molecular FormulaC30H33F3N6O4S
Molecular Weight630.69 g/mol
Exact Mass630.22
IUPAC NameN-[(2S)-1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)C(=O)NCCNS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C30H33F3N6O4S/c1-29(2,3)26(28(41)35-16-17-36-44(42,43)22-14-12-21(34)13-15-22)37-27(40)25-23-6-4-5-7-24(23)39(38-25)18-19-8-10-20(11-9-19)30(31,32)33/h4-15,26,36H,16-18,34H2,1-3H3,(H,35,41)(H,37,40)/t26-/m1/s1
InChIKeyGBZHPLIIJYAEDD-AREMUKBSSA-N
XLogP3.92
TPSA148.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.69
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide (CID 89148592) is N-[(2S)-1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)C(=O)NCCNS(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of N-[(2S)-1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide?
The InChIKey is GBZHPLIIJYAEDD-AREMUKBSSA-N. The full InChI is InChI=1S/C30H33F3N6O4S/c1-29(2,3)26(28(41)35-16-17-36-44(42,43)22-14-12-21(34)13-15-22)37-27(40)25-23-6-4-5-7-24(23)39(38-25)18-19-8-10-20(11-9-19)30(31,32)33/h4-15,26,36H,16-18,34H2,1-3H3,(H,35,41)(H,37,40)/t26-/m1/s1.
What are the key properties of N-[(2S)-1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide?
N-[(2S)-1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide has a molecular weight of 630.69 g/mol, XLogP of 3.92, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide is sourced from PubChem (CID 89148592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).